5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide

C30H38F6N6O — CID 159635405

About 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide

5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide (PubChem CID 159635405) has the molecular formula C30H38F6N6O and a molecular weight of 612.66 g/mol. Its IUPAC name is 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide.

Molecular Properties

• Compound Name: 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide
• PubChem CID: 159635405
• Molecular Formula: C30H38F6N6O
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.30
• IUPAC Name: 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide
• SMILES: [H]/N=C(\N)CCCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C30H38F6N6O/c31-29(32,33)22-12-10-20(11-13-22)6-3-8-24(43)23-7-4-16-42(23)27-19-26(39-28(40-27)30(34,35)36)41-17-14-21(15-18-41)5-1-2-9-25(37)38/h10-13,19,21,23H,1-9,14-18H2,(H3,37,38)/t23-/m0/s1
• InChIKey: MPRFXBZSAJQHSJ-QHCPKHFHSA-N
• XLogP: 6.79
• TPSA: 99.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide?

The IUPAC name of 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide (CID 159635405) is 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide.

What is the SMILES notation for 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide?

The canonical SMILES for 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide is [H]/N=C(\N)CCCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1.

What is the InChIKey of 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide?

The InChIKey is MPRFXBZSAJQHSJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H38F6N6O/c31-29(32,33)22-12-10-20(11-13-22)6-3-8-24(43)23-7-4-16-42(23)27-19-26(39-28(40-27)30(34,35)36)41-17-14-21(15-18-41)5-1-2-9-25(37)38/h10-13,19,21,23H,1-9,14-18H2,(H3,37,38)/t23-/m0/s1.

What are the key properties of 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide?

5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide has a molecular weight of 612.66 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-(trifluoromethyl)-6-[(2S)-2-[4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]pentanimidamide is sourced from PubChem (CID 159635405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).